MMsINC Database Search


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MMsINC code: MMs02650292

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2c(cc(OCC)cc2)cc1

InChI:

InChI=1/C18H18N2O3S/c1-2-23-17-7-5-16-11-18(8-6-15(16)10-17)24(21,22)20-13-14-4-3-9-19-12-14/h3-12,20H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1787 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.98809	SlogP: 3.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0648484	Sterimol/B1: 3.5078	Sterimol/B2: 3.84137	Sterimol/B3: 4.70375
Sterimol/B4: 6.38426	Sterimol/L: 18.9467

Surface and Volume Properties
Accessible surface: 598.154	Positive charged surface: 361.636	Negative charged surface: 225.7	Volume: 317.25
Hydrophobic surface: 467.429	Hydrophilic surface: 130.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.